Many advanced GNN architectures have been proposed under the energy-centric framework, such as SchNet [1]}, DimeNet [2]}, and its recent improvement, DimeNet++ [3]}.
As we discuss in the introduction, these models are either computationally expensive (DimeNet involves message passing over triplets of atoms) or unable to explicitly capture angular information among a set of atoms (Schnet's message passing only depends on atomic distances).
Although DimeNet captures angular information, it is still restricted to bond angles, and torsion angles are not captured explicitly [4]}. Capturing the full angular information in a rotationally-invariant manner would require even more computation, e.g., message passing over atom quadruplets.
